5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine

C48H56N18O4 — CID 123662477

About 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 123662477) has the molecular formula C48H56N18O4 and a molecular weight of 949.10 g/mol. Its IUPAC name is 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 123662477
• Molecular Formula: C48H56N18O4
• Molecular Weight: 949.10 g/mol
• Exact Mass: 948.47
• IUPAC Name: 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CCOCCOCCC(C)C(C)(c3ccc(-c4cnc(N)nc4)nc3)c3noc(-c4cnc(N5CCNCC5)cn4)n3)c2)n1
• InChI: InChI=1S/C48H56N18O4/c1-30(2)47(4,35-6-8-37(52-25-35)32-20-56-45(49)57-21-32)43-61-41(69-63-43)34-24-60-66(29-34)15-17-68-19-18-67-16-10-31(3)48(5,36-7-9-38(53-26-36)33-22-58-46(50)59-23-33)44-62-42(70-64-44)39-27-55-40(28-54-39)65-13-11-51-12-14-65/h6-9,20-31,51H,10-19H2,1-5H3,(H2,49,56,57)(H2,50,58,59)
• InChIKey: QPLMYJRRVSGQKC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 284.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.10
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine (CID 123662477) is 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CCOCCOCCC(C)C(C)(c3ccc(-c4cnc(N)nc4)nc3)c3noc(-c4cnc(N5CCNCC5)cn4)n3)c2)n1.

What is the InChIKey of 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is QPLMYJRRVSGQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N18O4/c1-30(2)47(4,35-6-8-37(52-25-35)32-20-56-45(49)57-21-32)43-61-41(69-63-43)34-24-60-66(29-34)15-17-68-19-18-67-16-10-31(3)48(5,36-7-9-38(53-26-36)33-22-58-46(50)59-23-33)44-62-42(70-64-44)39-27-55-40(28-54-39)65-13-11-51-12-14-65/h6-9,20-31,51H,10-19H2,1-5H3,(H2,49,56,57)(H2,50,58,59).

What are the key properties of 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine?

5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 949.10 g/mol, XLogP of 5.08, 20 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[5-[1-[2-[2-[4-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methyl-4-[5-(5-piperazin-1-ylpyrazin-2-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-2-yl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 123662477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).